N-[(3S,5S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 579083
• 分子式: C17H25N7O3
• 平均质量: 375.4255
• 单一同位素质量: 375.2018877
• SMILES: c1([nH]c(=O)[nH]c1)C(=O)N[C@H]1C[C@H](N(Cc2n(ccn2)CC)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccn1CC)NC(=O)c1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H25N7O3/c1-3-18-16(26)13-7-11(21-15(25)12-8-20-17(27)22-12)9-24(13)10-14-19-5-6-23(14)4-2/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,18,26)(H,21,25)(H2,20,22,27)/t11-,13-/m0/s1
• InChIKey: CBIBIMVIIDQFRL-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-(ethylcarbamoyl)pyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-yl]-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: (4S)-N-ethyl-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-{[(2-oxo-2,3-dihydro-1H-imidazol-4-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.130143
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.2367702
• LogD (pH = 7.4): -1.6607634
• Log P: -1.6335343
• 摩尔折射率: 98.7916 cm^3
• 极化性: 37.522587 Å^3
• 极化表面积: 120.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.15
• LOG S: -3.12
• 极化表面积: 127.91 Å^2
• 可自由旋转的化学键: 7